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Chemical ID: 5702564
Chemical ID:
5702564
Name [?]:
methyl 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)C(=O)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3O2S/c1-22-16(13-7-9-15(19)10-8-13)20-21-18(22)25-11-12-3-5-14(6-4-12)17(23)24-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,10,14,11,13,20,24,21,23,8,9,19,12,22,3,15,6,25,4,5,2,16,17,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCNNCSCCCCCCCCOOCCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s3;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3464 |
Area: | 596.077 |
Solvation: | -2.55556 |
Coulombic: | -35.2626 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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